(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride

C22H33Cl3SiTi — CID 173383847

IUPAC(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCCC1=[C-]C(C(C)(C)C)=C([SiH2]c2cc(C)cc(C)c2)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H33Si.3ClH.Ti/c1-7-8-9-10-18-14-20(22(4,5)6)21(15-18)23-19-12-16(2)11-17(3)13-19;;;;/h11-13H,7-10,15,23H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyHCIBWWBWNCPKJD-UHFFFAOYSA-K
MW479.82 g/mol
LogP-3.88
Rot. Bonds6

About (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride

(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride (PubChem CID 173383847) has the molecular formula C22H33Cl3SiTi and a molecular weight of 479.82 g/mol. Its IUPAC name is (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
PubChem CID173383847
Molecular FormulaC22H33Cl3SiTi
Molecular Weight479.82 g/mol
Exact Mass478.09
IUPAC Name(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCCC1=[C-]C(C(C)(C)C)=C([SiH2]c2cc(C)cc(C)c2)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H33Si.3ClH.Ti/c1-7-8-9-10-18-14-20(22(4,5)6)21(15-18)23-19-12-16(2)11-17(3)13-19;;;;/h11-13H,7-10,15,23H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyHCIBWWBWNCPKJD-UHFFFAOYSA-K
XLogP-3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.82
LogP ≤ 5-3.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl)-(2-methyl-4-pentylcyclopenta-1,3-dien-1-yl)silane
CID 173384416
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 173385014
bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 87376290
(3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
CID 157309505
2-heptadecyl-4,6-dimethylpyrylium hexafluorophosphate
CID 11712915
2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate
CID 11712684
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
25,26,27,28-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 2724953

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride (CID 173383847) is (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride is CCCCCC1=[C-]C(C(C)(C)C)=C([SiH2]c2cc(C)cc(C)c2)C1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
The InChIKey is HCIBWWBWNCPKJD-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H33Si.3ClH.Ti/c1-7-8-9-10-18-14-20(22(4,5)6)21(15-18)23-19-12-16(2)11-17(3)13-19;;;;/h11-13H,7-10,15,23H2,1-6H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 479.82 g/mol, XLogP of -3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173383847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).